USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 GLN : amide:sc= 1.7 K(o=2.5,f=-12!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ -148:sc= 0.781 (180deg=-0.035) USER MOD Single : A 11 SER OG : rot 37:sc= 0.944 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -55:sc= 1.33 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 148:sc= 1.26 (180deg=1.12) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.692 2.889 3.060 1.00 0.00 N ATOM 27 CA GLU A 3 6.099 3.397 1.824 1.00 0.00 C ATOM 28 C GLU A 3 5.168 2.340 1.176 1.00 0.00 C ATOM 29 O GLU A 3 4.921 1.261 1.737 1.00 0.00 O ATOM 30 CB GLU A 3 7.232 3.861 0.879 1.00 0.00 C ATOM 31 CG GLU A 3 8.255 2.767 0.513 1.00 0.00 C ATOM 32 CD GLU A 3 9.406 3.332 -0.329 1.00 0.00 C ATOM 33 OE1 GLU A 3 10.397 3.814 0.262 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.353 3.273 -1.580 1.00 0.00 O ATOM 0 HA GLU A 3 5.465 4.257 2.040 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.787 4.244 -0.039 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.760 4.691 1.348 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.654 2.321 1.424 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.756 1.971 -0.039 1.00 0.00 H new ATOM 41 N CYS A 4 4.623 2.656 -0.003 1.00 0.00 N ATOM 42 CA CYS A 4 4.484 1.725 -1.123 1.00 0.00 C ATOM 43 C CYS A 4 5.785 1.789 -1.925 1.00 0.00 C ATOM 44 O CYS A 4 6.194 2.884 -2.301 1.00 0.00 O ATOM 45 CB CYS A 4 3.291 2.096 -2.022 1.00 0.00 C ATOM 46 SG CYS A 4 1.688 2.246 -1.198 1.00 0.00 S ATOM 0 H CYS A 4 4.259 3.587 -0.208 1.00 0.00 H new ATOM 0 HA CYS A 4 4.297 0.719 -0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.514 3.043 -2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.205 1.343 -2.805 1.00 0.00 H new ATOM 51 N VAL A 5 6.427 0.638 -2.162 1.00 0.00 N ATOM 52 CA VAL A 5 7.790 0.462 -2.695 1.00 0.00 C ATOM 53 C VAL A 5 7.943 1.184 -4.036 1.00 0.00 C ATOM 54 O VAL A 5 7.568 0.652 -5.080 1.00 0.00 O ATOM 55 CB VAL A 5 8.146 -1.038 -2.805 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.606 -1.226 -3.243 1.00 0.00 C ATOM 57 CG2 VAL A 5 7.960 -1.766 -1.463 1.00 0.00 C ATOM 0 H VAL A 5 5.979 -0.259 -1.974 1.00 0.00 H new ATOM 0 HA VAL A 5 8.497 0.913 -1.999 1.00 0.00 H new ATOM 0 HB VAL A 5 7.470 -1.461 -3.548 1.00 0.00 H new ATOM 0 HG11 VAL A 5 9.831 -2.290 -3.313 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.757 -0.759 -4.216 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.268 -0.763 -2.511 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.220 -2.818 -1.581 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.607 -1.314 -0.711 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.921 -1.683 -1.145 1.00 0.00 H new ATOM 67 N ARG A 6 8.402 2.439 -3.996 1.00 0.00 N ATOM 68 CA ARG A 6 8.303 3.438 -5.072 1.00 0.00 C ATOM 69 C ARG A 6 6.962 3.353 -5.826 1.00 0.00 C ATOM 70 O ARG A 6 6.915 3.333 -7.057 1.00 0.00 O ATOM 71 CB ARG A 6 9.554 3.366 -5.973 1.00 0.00 C ATOM 72 CG ARG A 6 10.891 3.437 -5.205 1.00 0.00 C ATOM 73 CD ARG A 6 11.079 4.731 -4.391 1.00 0.00 C ATOM 74 NE ARG A 6 11.384 4.460 -2.972 1.00 0.00 N ATOM 75 CZ ARG A 6 12.529 4.654 -2.326 1.00 0.00 C ATOM 76 NH1 ARG A 6 13.617 5.065 -2.937 1.00 0.00 N ATOM 77 NH2 ARG A 6 12.610 4.442 -1.038 1.00 0.00 N ATOM 0 H ARG A 6 8.877 2.807 -3.172 1.00 0.00 H new ATOM 0 HA ARG A 6 8.293 4.436 -4.635 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.524 2.438 -6.543 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.517 4.184 -6.693 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.956 2.583 -4.531 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.712 3.345 -5.916 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.886 5.319 -4.828 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.174 5.334 -4.457 1.00 0.00 H new ATOM 0 HE ARG A 6 10.619 4.075 -2.417 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.601 5.246 -3.941 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.478 5.203 -2.408 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.790 4.125 -0.521 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.493 4.594 -0.551 1.00 0.00 H new ATOM 91 N GLY A 7 5.868 3.254 -5.063 1.00 0.00 N ATOM 92 CA GLY A 7 4.481 3.138 -5.521 1.00 0.00 C ATOM 93 C GLY A 7 3.918 1.709 -5.575 1.00 0.00 C ATOM 94 O GLY A 7 2.715 1.556 -5.761 1.00 0.00 O ATOM 0 H GLY A 7 5.933 3.253 -4.045 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.849 3.734 -4.863 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.408 3.576 -6.516 1.00 0.00 H new ATOM 98 N ARG A 8 4.748 0.666 -5.416 1.00 0.00 N ATOM 99 CA ARG A 8 4.375 -0.744 -5.580 1.00 0.00 C ATOM 100 C ARG A 8 4.188 -1.469 -4.234 1.00 0.00 C ATOM 101 O ARG A 8 4.364 -0.904 -3.155 1.00 0.00 O ATOM 102 CB ARG A 8 5.428 -1.438 -6.473 1.00 0.00 C ATOM 103 CG ARG A 8 5.460 -0.992 -7.947 1.00 0.00 C ATOM 104 CD ARG A 8 6.132 0.362 -8.231 1.00 0.00 C ATOM 105 NE ARG A 8 6.307 0.556 -9.682 1.00 0.00 N ATOM 106 CZ ARG A 8 6.695 1.655 -10.319 1.00 0.00 C ATOM 107 NH1 ARG A 8 6.991 2.774 -9.704 1.00 0.00 N ATOM 108 NH2 ARG A 8 6.794 1.645 -11.628 1.00 0.00 N ATOM 0 H ARG A 8 5.728 0.787 -5.162 1.00 0.00 H new ATOM 0 HA ARG A 8 3.401 -0.793 -6.068 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.413 -1.266 -6.040 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.250 -2.513 -6.443 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.975 -1.759 -8.526 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.435 -0.950 -8.315 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.525 1.169 -7.821 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.100 0.406 -7.733 1.00 0.00 H new ATOM 0 HE ARG A 8 6.105 -0.253 -10.269 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.928 2.829 -8.687 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.284 3.590 -10.242 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.574 0.797 -12.150 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.091 2.486 -12.123 1.00 0.00 H new ATOM 122 N CYS A 9 3.831 -2.749 -4.309 1.00 0.00 N ATOM 123 CA CYS A 9 3.682 -3.673 -3.188 1.00 0.00 C ATOM 124 C CYS A 9 4.260 -5.053 -3.549 1.00 0.00 C ATOM 125 O CYS A 9 4.337 -5.377 -4.736 1.00 0.00 O ATOM 126 CB CYS A 9 2.187 -3.809 -2.874 1.00 0.00 C ATOM 127 SG CYS A 9 1.475 -2.503 -1.849 1.00 0.00 S ATOM 0 H CYS A 9 3.627 -3.194 -5.204 1.00 0.00 H new ATOM 0 HA CYS A 9 4.222 -3.290 -2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.639 -3.845 -3.816 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.026 -4.765 -2.375 1.00 0.00 H new ATOM 132 N PRO A 10 4.611 -5.895 -2.556 1.00 0.00 N ATOM 133 CA PRO A 10 4.911 -7.303 -2.790 1.00 0.00 C ATOM 134 C PRO A 10 3.646 -8.094 -3.163 1.00 0.00 C ATOM 135 O PRO A 10 2.518 -7.651 -2.928 1.00 0.00 O ATOM 136 CB PRO A 10 5.550 -7.801 -1.488 1.00 0.00 C ATOM 137 CG PRO A 10 4.882 -6.930 -0.428 1.00 0.00 C ATOM 138 CD PRO A 10 4.717 -5.585 -1.137 1.00 0.00 C ATOM 0 HA PRO A 10 5.585 -7.442 -3.635 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.356 -8.861 -1.322 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.632 -7.672 -1.494 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.922 -7.341 -0.115 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.498 -6.841 0.467 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.828 -5.063 -0.783 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.568 -4.933 -0.942 1.00 0.00 H new ATOM 146 N SER A 11 3.855 -9.286 -3.732 1.00 0.00 N ATOM 147 CA SER A 11 2.834 -10.173 -4.301 1.00 0.00 C ATOM 148 C SER A 11 1.739 -10.545 -3.290 1.00 0.00 C ATOM 149 O SER A 11 1.891 -11.505 -2.532 1.00 0.00 O ATOM 150 CB SER A 11 3.508 -11.430 -4.867 1.00 0.00 C ATOM 151 OG SER A 11 4.135 -12.140 -3.820 1.00 0.00 O ATOM 0 H SER A 11 4.793 -9.680 -3.812 1.00 0.00 H new ATOM 0 HA SER A 11 2.333 -9.631 -5.104 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.768 -12.063 -5.358 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.242 -11.153 -5.623 1.00 0.00 H new ATOM 0 HG SER A 11 3.589 -12.077 -3.009 1.00 0.00 H new ATOM 157 N GLY A 12 0.645 -9.780 -3.292 1.00 0.00 N ATOM 158 CA GLY A 12 -0.532 -9.979 -2.447 1.00 0.00 C ATOM 159 C GLY A 12 -0.865 -8.798 -1.528 1.00 0.00 C ATOM 160 O GLY A 12 -1.965 -8.787 -0.972 1.00 0.00 O ATOM 0 H GLY A 12 0.552 -8.972 -3.908 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.392 -10.179 -3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.377 -10.867 -1.834 1.00 0.00 H new ATOM 164 N MET A 13 0.024 -7.807 -1.368 1.00 0.00 N ATOM 165 CA MET A 13 -0.288 -6.569 -0.637 1.00 0.00 C ATOM 166 C MET A 13 -0.832 -5.474 -1.570 1.00 0.00 C ATOM 167 O MET A 13 -0.803 -5.606 -2.793 1.00 0.00 O ATOM 168 CB MET A 13 0.941 -6.081 0.142 1.00 0.00 C ATOM 169 CG MET A 13 1.348 -7.040 1.263 1.00 0.00 C ATOM 170 SD MET A 13 2.611 -6.346 2.362 1.00 0.00 S ATOM 171 CE MET A 13 2.855 -7.761 3.466 1.00 0.00 C ATOM 0 H MET A 13 0.974 -7.840 -1.739 1.00 0.00 H new ATOM 0 HA MET A 13 -1.079 -6.795 0.078 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.777 -5.957 -0.546 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.731 -5.100 0.567 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.467 -7.300 1.849 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.724 -7.965 0.825 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.607 -7.513 4.215 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.915 -8.002 3.962 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.191 -8.621 2.886 1.00 0.00 H new ATOM 181 N CYS A 14 -1.350 -4.391 -0.984 1.00 0.00 N ATOM 182 CA CYS A 14 -2.022 -3.290 -1.675 1.00 0.00 C ATOM 183 C CYS A 14 -1.695 -1.924 -1.030 1.00 0.00 C ATOM 184 O CYS A 14 -1.138 -1.863 0.065 1.00 0.00 O ATOM 185 CB CYS A 14 -3.519 -3.637 -1.758 1.00 0.00 C ATOM 186 SG CYS A 14 -4.318 -4.285 -0.257 1.00 0.00 S ATOM 0 H CYS A 14 -1.310 -4.253 0.026 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.654 -3.175 -2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.056 -2.739 -2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.650 -4.372 -2.552 1.00 0.00 H new ATOM 191 N CYS A 15 -1.975 -0.815 -1.731 1.00 0.00 N ATOM 192 CA CYS A 15 -1.339 0.490 -1.507 1.00 0.00 C ATOM 193 C CYS A 15 -2.358 1.582 -1.140 1.00 0.00 C ATOM 194 O CYS A 15 -3.167 1.982 -1.983 1.00 0.00 O ATOM 195 CB CYS A 15 -0.523 0.864 -2.755 1.00 0.00 C ATOM 196 SG CYS A 15 0.310 2.474 -2.674 1.00 0.00 S ATOM 0 H CYS A 15 -2.663 -0.801 -2.484 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.671 0.413 -0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.227 0.092 -2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.187 0.859 -3.620 1.00 0.00 H new ATOM 201 N SER A 16 -2.321 2.059 0.114 1.00 0.00 N ATOM 202 CA SER A 16 -3.192 3.125 0.647 1.00 0.00 C ATOM 203 C SER A 16 -2.897 4.519 0.068 1.00 0.00 C ATOM 204 O SER A 16 -1.812 4.773 -0.458 1.00 0.00 O ATOM 205 CB SER A 16 -3.099 3.176 2.178 1.00 0.00 C ATOM 206 OG SER A 16 -1.806 3.565 2.590 1.00 0.00 O ATOM 0 H SER A 16 -1.664 1.704 0.809 1.00 0.00 H new ATOM 0 HA SER A 16 -4.203 2.864 0.335 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.836 3.878 2.568 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.339 2.197 2.594 1.00 0.00 H new ATOM 0 HG SER A 16 -1.141 2.969 2.187 1.00 0.00 H new ATOM 212 N GLN A 17 -3.858 5.449 0.207 1.00 0.00 N ATOM 213 CA GLN A 17 -3.808 6.788 -0.402 1.00 0.00 C ATOM 214 C GLN A 17 -2.628 7.642 0.085 1.00 0.00 C ATOM 215 O GLN A 17 -2.212 8.573 -0.598 1.00 0.00 O ATOM 216 CB GLN A 17 -5.139 7.535 -0.175 1.00 0.00 C ATOM 217 CG GLN A 17 -5.426 7.971 1.273 1.00 0.00 C ATOM 218 CD GLN A 17 -6.277 6.972 2.029 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.030 5.772 2.045 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.333 7.435 2.665 1.00 0.00 N ATOM 0 H GLN A 17 -4.704 5.288 0.754 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.652 6.630 -1.469 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.149 8.421 -0.810 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.955 6.894 -0.510 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.482 8.109 1.800 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.930 8.937 1.263 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.539 8.434 2.652 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.945 6.795 3.171 1.00 0.00 H new ATOM 255 N GLY A 19 0.401 6.638 0.298 1.00 0.00 N ATOM 256 CA GLY A 19 1.635 6.055 -0.221 1.00 0.00 C ATOM 257 C GLY A 19 2.223 5.047 0.760 1.00 0.00 C ATOM 258 O GLY A 19 3.435 5.016 0.951 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.436 5.565 -1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.361 6.845 -0.414 1.00 0.00 H new ATOM 262 N TYR A 20 1.360 4.236 1.387 1.00 0.00 N ATOM 263 CA TYR A 20 1.715 3.226 2.382 1.00 0.00 C ATOM 264 C TYR A 20 1.122 1.865 2.005 1.00 0.00 C ATOM 265 O TYR A 20 -0.105 1.720 1.952 1.00 0.00 O ATOM 266 CB TYR A 20 1.256 3.688 3.775 1.00 0.00 C ATOM 267 CG TYR A 20 2.390 3.787 4.769 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.354 4.801 4.611 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.463 2.898 5.859 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.390 4.938 5.549 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.503 3.028 6.796 1.00 0.00 C ATOM 272 CZ TYR A 20 4.464 4.049 6.641 1.00 0.00 C ATOM 273 OH TYR A 20 5.489 4.136 7.529 1.00 0.00 O ATOM 0 H TYR A 20 0.357 4.270 1.205 1.00 0.00 H new ATOM 0 HA TYR A 20 2.798 3.106 2.407 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.771 4.660 3.688 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.508 2.992 4.154 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.297 5.474 3.768 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.723 2.120 5.975 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.126 5.720 5.435 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.566 2.348 7.633 1.00 0.00 H new ATOM 0 HH TYR A 20 5.383 3.448 8.219 1.00 0.00 H new ATOM 283 N CYS A 21 1.987 0.887 1.706 1.00 0.00 N ATOM 284 CA CYS A 21 1.578 -0.475 1.366 1.00 0.00 C ATOM 285 C CYS A 21 1.215 -1.290 2.621 1.00 0.00 C ATOM 286 O CYS A 21 1.810 -1.098 3.683 1.00 0.00 O ATOM 287 CB CYS A 21 2.700 -1.144 0.562 1.00 0.00 C ATOM 288 SG CYS A 21 2.323 -2.809 -0.023 1.00 0.00 S ATOM 0 H CYS A 21 2.998 1.024 1.694 1.00 0.00 H new ATOM 0 HA CYS A 21 0.675 -0.435 0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.935 -0.517 -0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.596 -1.186 1.181 1.00 0.00 H new ATOM 293 N GLY A 22 0.269 -2.221 2.481 1.00 0.00 N ATOM 294 CA GLY A 22 -0.265 -3.069 3.544 1.00 0.00 C ATOM 295 C GLY A 22 -1.411 -3.936 3.018 1.00 0.00 C ATOM 296 O GLY A 22 -1.449 -4.260 1.830 1.00 0.00 O ATOM 0 H GLY A 22 -0.165 -2.412 1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.526 -3.705 3.941 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.619 -2.449 4.368 1.00 0.00 H new ATOM 300 N LYS A 23 -2.351 -4.319 3.893 1.00 0.00 N ATOM 301 CA LYS A 23 -3.638 -4.911 3.504 1.00 0.00 C ATOM 302 C LYS A 23 -4.776 -4.354 4.360 1.00 0.00 C ATOM 303 O LYS A 23 -4.551 -3.825 5.445 1.00 0.00 O ATOM 304 CB LYS A 23 -3.597 -6.450 3.576 1.00 0.00 C ATOM 305 CG LYS A 23 -2.667 -7.062 2.517 1.00 0.00 C ATOM 306 CD LYS A 23 -2.853 -8.577 2.347 1.00 0.00 C ATOM 307 CE LYS A 23 -4.185 -8.978 1.690 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.321 -8.429 0.319 1.00 0.00 N ATOM 0 H LYS A 23 -2.238 -4.225 4.902 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.827 -4.636 2.466 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.264 -6.756 4.568 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.604 -6.844 3.442 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.845 -6.572 1.560 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.632 -6.859 2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.032 -8.968 1.746 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.786 -9.052 3.326 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.257 -10.065 1.653 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.013 -8.624 2.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.875 -9.087 -0.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.806 -7.510 0.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.377 -8.305 -0.100 1.00 0.00 H new ATOM 322 N GLY A 24 -5.998 -4.491 3.843 1.00 0.00 N ATOM 323 CA GLY A 24 -7.237 -3.965 4.413 1.00 0.00 C ATOM 324 C GLY A 24 -8.021 -3.136 3.387 1.00 0.00 C ATOM 325 O GLY A 24 -7.500 -2.835 2.305 1.00 0.00 O ATOM 0 H GLY A 24 -6.157 -4.997 2.972 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.856 -4.790 4.765 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.006 -3.348 5.281 1.00 0.00 H new ATOM 329 N PRO A 25 -9.259 -2.719 3.714 1.00 0.00 N ATOM 330 CA PRO A 25 -10.140 -2.031 2.771 1.00 0.00 C ATOM 331 C PRO A 25 -9.562 -0.693 2.302 1.00 0.00 C ATOM 332 O PRO A 25 -9.699 -0.347 1.133 1.00 0.00 O ATOM 333 CB PRO A 25 -11.483 -1.880 3.492 1.00 0.00 C ATOM 334 CG PRO A 25 -11.117 -1.949 4.975 1.00 0.00 C ATOM 335 CD PRO A 25 -9.924 -2.907 4.995 1.00 0.00 C ATOM 0 HA PRO A 25 -10.257 -2.602 1.850 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.965 -0.935 3.244 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.176 -2.674 3.215 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.853 -0.968 5.371 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.945 -2.324 5.577 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.253 -2.682 5.824 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.251 -3.939 5.121 1.00 0.00 H new ATOM 343 N LYS A 26 -8.838 0.019 3.175 1.00 0.00 N ATOM 344 CA LYS A 26 -8.148 1.269 2.841 1.00 0.00 C ATOM 345 C LYS A 26 -6.910 1.111 1.949 1.00 0.00 C ATOM 346 O LYS A 26 -6.415 2.132 1.472 1.00 0.00 O ATOM 347 CB LYS A 26 -7.775 2.022 4.131 1.00 0.00 C ATOM 348 CG LYS A 26 -8.893 2.961 4.614 1.00 0.00 C ATOM 349 CD LYS A 26 -8.896 4.352 3.951 1.00 0.00 C ATOM 350 CE LYS A 26 -9.358 4.398 2.485 1.00 0.00 C ATOM 351 NZ LYS A 26 -8.246 4.267 1.516 1.00 0.00 N ATOM 0 H LYS A 26 -8.714 -0.262 4.148 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.859 1.842 2.246 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.548 1.300 4.916 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.868 2.602 3.959 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.855 2.483 4.429 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.802 3.088 5.693 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.540 5.010 4.535 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.887 4.761 4.007 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.077 3.597 2.313 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.879 5.338 2.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.467 4.811 0.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.370 4.632 1.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.118 3.265 1.267 1.00 0.00 H new ATOM 365 N TYR A 27 -6.430 -0.117 1.739 1.00 0.00 N ATOM 366 CA TYR A 27 -5.257 -0.431 0.924 1.00 0.00 C ATOM 367 C TYR A 27 -5.668 -1.068 -0.407 1.00 0.00 C ATOM 368 O TYR A 27 -5.127 -0.709 -1.450 1.00 0.00 O ATOM 369 CB TYR A 27 -4.334 -1.386 1.697 1.00 0.00 C ATOM 370 CG TYR A 27 -3.758 -0.828 2.984 1.00 0.00 C ATOM 371 CD1 TYR A 27 -4.514 -0.849 4.172 1.00 0.00 C ATOM 372 CD2 TYR A 27 -2.452 -0.302 2.993 1.00 0.00 C ATOM 373 CE1 TYR A 27 -3.979 -0.327 5.364 1.00 0.00 C ATOM 374 CE2 TYR A 27 -1.910 0.216 4.183 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.674 0.214 5.368 1.00 0.00 C ATOM 376 OH TYR A 27 -2.134 0.712 6.512 1.00 0.00 O ATOM 0 H TYR A 27 -6.862 -0.947 2.146 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.727 0.497 0.708 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.891 -2.294 1.931 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.510 -1.676 1.045 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.509 -1.268 4.168 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.866 -0.296 2.086 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.564 -0.340 6.272 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.907 0.616 4.189 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.229 1.042 6.330 1.00 0.00 H new ATOM 386 N CYS A 28 -6.597 -2.031 -0.352 1.00 0.00 N ATOM 387 CA CYS A 28 -7.075 -2.792 -1.507 1.00 0.00 C ATOM 388 C CYS A 28 -8.303 -2.151 -2.180 1.00 0.00 C ATOM 389 O CYS A 28 -8.571 -2.444 -3.343 1.00 0.00 O ATOM 390 CB CYS A 28 -7.350 -4.232 -1.053 1.00 0.00 C ATOM 391 SG CYS A 28 -5.914 -5.353 -0.955 1.00 0.00 S ATOM 0 H CYS A 28 -7.047 -2.307 0.521 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.303 -2.790 -2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.819 -4.194 -0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.077 -4.671 -1.736 1.00 0.00 H new